2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile

C20H25FN4O — CID 66665101

IUPAC2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile
SMILESCNCc1cc(OCc2ccc(F)cc2C#N)n(CC2CCCCC2)n1
InChIInChI=1S/C20H25FN4O/c1-23-12-19-10-20(25(24-19)13-15-5-3-2-4-6-15)26-14-16-7-8-18(21)9-17(16)11-22/h7-10,15,23H,2-6,12-14H2,1H3
InChIKeyFFPYQUNJTCEUNF-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.77
Rot. Bonds7

About 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile

2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile (PubChem CID 66665101) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile
PubChem CID66665101
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile
SMILESCNCc1cc(OCc2ccc(F)cc2C#N)n(CC2CCCCC2)n1
InChIInChI=1S/C20H25FN4O/c1-23-12-19-10-20(25(24-19)13-15-5-3-2-4-6-15)26-14-16-7-8-18(21)9-17(16)11-22/h7-10,15,23H,2-6,12-14H2,1H3
InChIKeyFFPYQUNJTCEUNF-UHFFFAOYSA-N
XLogP3.77
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(cyclohexylmethyl)-5-[(2-fluoro-5-methylphenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 66665525
1-[1-(cyclopentylmethyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine
CID 66665075
[1-(cyclopentylmethyl)-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]methanamine;hydrochloride
CID 66664847
1-[1-(cyclopentylmethyl)-5-[(2-fluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 66665335
1-[1-(cyclohexylmethyl)-5-[(3-methylphenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
CID 56600351
5-[(2-chloro-4-fluorophenyl)methoxy]-1-(cyclopentylmethyl)-3-propylpyrazole
CID 162239924
2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 162207233
1-[2-[5-[(2,5-difluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]ethyl]cyclopentan-1-ol;hydrochloride
CID 66665590
1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine
CID 138482839
1-(cyclohexylmethyl)-5-[(2-fluoro-5-methylphenyl)methoxy]-3-propylpyrazole;hydrochloride
CID 157328171
1-[1-(1-cyclohexylethyl)-5-[(2-fluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
CID 66665530
5-[(4-fluoro-2-methylphenyl)methoxy]-1-(oxan-2-ylmethyl)-3-propylpyrazole
CID 158589704

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile (CID 66665101) is 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile is CNCc1cc(OCc2ccc(F)cc2C#N)n(CC2CCCCC2)n1.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile?
The InChIKey is FFPYQUNJTCEUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-23-12-19-10-20(25(24-19)13-15-5-3-2-4-6-15)26-14-16-7-8-18(21)9-17(16)11-22/h7-10,15,23H,2-6,12-14H2,1H3.
What are the key properties of 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile?
2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile has a molecular weight of 356.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 66665101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).